REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2omh_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.839 175.800 0.065 0.000 0.967 1 F CA 0.000 58.021 58.000 0.036 0.000 1.383 1 F CB 0.000 39.022 39.000 0.036 0.000 1.145 2 V N 1.580 121.621 119.914 0.212 0.000 2.343 2 V HA -0.282 3.776 4.120 -0.104 0.000 0.247 2 V C 1.950 178.163 176.094 0.198 0.000 1.051 2 V CA 2.233 64.642 62.300 0.183 0.000 1.036 2 V CB -0.370 31.526 31.823 0.122 0.000 0.654 2 V HN 0.753 nan 8.190 nan 0.000 0.451 3 N N 0.183 118.981 118.700 0.164 0.000 2.094 3 N HA -0.217 4.461 4.740 -0.104 0.000 0.191 3 N C 1.932 177.517 175.510 0.124 0.000 1.023 3 N CA 1.612 54.730 53.050 0.113 0.000 0.857 3 N CB -0.341 38.186 38.487 0.068 0.000 1.013 3 N HN 0.613 nan 8.380 nan 0.000 0.426 4 Q N -0.918 118.984 119.800 0.170 0.000 2.119 4 Q HA -0.140 4.138 4.340 -0.104 0.000 0.201 4 Q C 1.740 177.853 176.000 0.188 0.000 0.972 4 Q CA 1.061 56.964 55.803 0.167 0.000 0.847 4 Q CB -0.165 28.695 28.738 0.203 0.000 0.903 4 Q HN 0.545 nan 8.270 nan 0.000 0.433 5 H N 0.957 120.099 119.070 0.119 0.000 2.321 5 H HA -0.072 4.448 4.556 -0.061 0.000 0.300 5 H C 1.777 177.153 175.328 0.081 0.000 1.087 5 H CA 1.533 57.636 56.048 0.093 0.000 1.319 5 H CB -0.105 29.699 29.762 0.070 0.000 1.379 5 H HN 0.106 nan 8.280 nan 0.000 0.501 6 L N -0.967 120.281 121.223 0.041 0.000 2.056 6 L HA -0.179 4.099 4.340 -0.104 0.000 0.207 6 L C 2.967 179.892 176.870 0.093 0.000 1.078 6 L CA 1.056 55.908 54.840 0.020 0.000 0.749 6 L CB -0.782 41.333 42.059 0.094 0.000 0.901 6 L HN 0.466 nan 8.230 nan 0.000 0.433 7 C N 0.852 120.200 119.300 0.079 0.000 2.413 7 C HA -0.134 4.263 4.460 -0.104 0.000 0.276 7 C C 2.938 177.973 174.990 0.075 0.000 1.236 7 C CA 1.105 60.169 59.018 0.078 0.000 1.735 7 C CB -1.267 26.506 27.740 0.056 0.000 2.031 7 C HN 0.650 nan 8.230 nan 0.000 0.474 8 G N -0.690 108.137 108.800 0.044 0.000 2.442 8 G HA2 -0.259 3.638 3.960 -0.104 0.000 0.219 8 G HA3 -0.259 3.638 3.960 -0.104 0.000 0.219 8 G C 1.931 176.726 174.900 -0.175 0.000 1.141 8 G CA 1.311 46.417 45.100 0.010 0.000 0.763 8 G HN 0.627 nan 8.290 nan 0.000 0.554 9 S N -0.266 115.312 115.700 -0.204 0.000 2.368 9 S HA -0.157 4.250 4.470 -0.104 0.000 0.225 9 S C 2.154 176.594 174.600 -0.267 0.000 1.030 9 S CA 1.466 59.494 58.200 -0.287 0.000 0.999 9 S CB -0.499 62.505 63.200 -0.328 0.000 0.844 9 S HN 0.606 nan 8.310 nan 0.000 0.459 10 H N 0.588 119.580 119.070 -0.130 0.000 2.428 10 H HA 0.066 4.558 4.556 -0.106 0.000 0.296 10 H C 2.204 177.470 175.328 -0.104 0.000 1.062 10 H CA 1.394 57.384 56.048 -0.097 0.000 1.350 10 H CB -0.249 29.474 29.762 -0.065 0.000 1.403 10 H HN 0.371 nan 8.280 nan 0.000 0.533 11 L N 0.841 122.067 121.223 0.006 0.000 2.046 11 L HA -0.163 4.114 4.340 -0.104 0.000 0.208 11 L C 2.859 179.633 176.870 -0.160 0.000 1.077 11 L CA 1.128 55.946 54.840 -0.037 0.000 0.747 11 L CB -0.384 41.704 42.059 0.049 0.000 0.896 11 L HN 0.164 nan 8.230 nan 0.000 0.432 12 V N -2.954 116.798 119.914 -0.270 0.000 2.427 12 V HA -0.207 3.851 4.120 -0.104 0.000 0.248 12 V C 2.346 178.315 176.094 -0.209 0.000 1.051 12 V CA 1.806 63.913 62.300 -0.322 0.000 1.048 12 V CB -0.636 30.981 31.823 -0.344 0.000 0.666 12 V HN 0.351 nan 8.190 nan 0.000 0.456 13 E N 1.668 121.781 120.200 -0.145 0.000 2.077 13 E HA -0.095 4.192 4.350 -0.104 0.000 0.193 13 E C 2.137 178.727 176.600 -0.017 0.000 0.989 13 E CA 1.948 58.312 56.400 -0.060 0.000 0.800 13 E CB -0.735 28.915 29.700 -0.083 0.000 0.746 13 E HN 0.686 nan 8.360 nan 0.000 0.452 14 A N 0.399 123.181 122.820 -0.062 0.000 1.902 14 A HA -0.121 4.137 4.320 -0.104 0.000 0.217 14 A C 2.325 179.832 177.584 -0.129 0.000 1.181 14 A CA 1.397 53.399 52.037 -0.059 0.000 0.623 14 A CB -0.724 18.250 19.000 -0.044 0.000 0.818 14 A HN 0.334 nan 8.150 nan 0.000 0.443 15 L N -2.113 118.938 121.223 -0.286 0.000 2.083 15 L HA -0.201 4.077 4.340 -0.104 0.000 0.209 15 L C 2.587 179.204 176.870 -0.421 0.000 1.083 15 L CA 1.762 56.295 54.840 -0.512 0.000 0.752 15 L CB -0.714 40.692 42.059 -1.089 0.000 0.899 15 L HN 0.582 nan 8.230 nan 0.000 0.433 16 Y N 0.730 120.791 120.300 -0.398 0.000 2.114 16 Y HA -0.326 4.162 4.550 -0.103 0.000 0.282 16 Y C 2.384 178.289 175.900 0.009 0.000 1.165 16 Y CA 1.901 60.005 58.100 0.006 0.000 1.148 16 Y CB -0.232 38.272 38.460 0.073 0.000 0.972 16 Y HN 0.052 nan 8.280 nan 0.000 0.504 17 L N -0.714 120.486 121.223 -0.039 0.000 2.005 17 L HA -0.109 4.168 4.340 -0.104 0.000 0.207 17 L C 2.309 179.115 176.870 -0.107 0.000 1.072 17 L CA 1.700 56.483 54.840 -0.095 0.000 0.744 17 L CB -1.088 40.969 42.059 -0.002 0.000 0.895 17 L HN 0.127 nan 8.230 nan 0.000 0.433 18 V N -1.021 118.844 119.914 -0.082 0.000 2.343 18 V HA -0.318 3.740 4.120 -0.104 0.000 0.247 18 V C 2.493 178.556 176.094 -0.052 0.000 1.051 18 V CA 1.898 64.161 62.300 -0.061 0.000 1.036 18 V CB -0.645 31.144 31.823 -0.057 0.000 0.654 18 V HN 0.651 nan 8.190 nan 0.000 0.451 19 C N -0.570 118.701 119.300 -0.049 0.000 2.495 19 C HA 0.421 4.818 4.460 -0.104 0.000 0.275 19 C C 2.003 176.989 174.990 -0.007 0.000 1.392 19 C CA -0.092 58.935 59.018 0.015 0.000 1.766 19 C CB -1.274 26.541 27.740 0.126 0.000 1.933 19 C HN 0.797 nan 8.230 nan 0.000 0.519 20 G N 1.346 110.092 108.800 -0.091 0.000 2.634 20 G HA2 -0.356 3.541 3.960 -0.104 0.000 0.309 20 G HA3 -0.356 3.541 3.960 -0.104 0.000 0.309 20 G C 0.628 175.488 174.900 -0.066 0.000 1.265 20 G CA 0.797 45.824 45.100 -0.123 0.000 0.998 20 G HN 0.513 nan 8.290 nan 0.000 0.551 21 E N 0.728 120.906 120.200 -0.037 0.000 2.338 21 E HA -0.054 4.234 4.350 -0.104 0.000 0.197 21 E C 2.703 179.313 176.600 0.016 0.000 1.007 21 E CA 0.770 57.164 56.400 -0.009 0.000 0.849 21 E CB -0.060 29.635 29.700 -0.007 0.000 0.774 21 E HN 0.494 nan 8.360 nan 0.000 0.506 22 R N 0.387 120.905 120.500 0.029 0.000 2.115 22 R HA -0.011 4.267 4.340 -0.104 0.000 0.230 22 R C 1.294 177.644 176.300 0.084 0.000 1.111 22 R CA 0.548 56.679 56.100 0.053 0.000 0.976 22 R CB -0.313 30.023 30.300 0.060 0.000 0.870 22 R HN 0.167 nan 8.270 nan 0.000 0.445 23 G N 0.699 109.573 108.800 0.123 0.000 2.697 23 G HA2 -0.265 3.633 3.960 -0.104 0.000 0.240 23 G HA3 -0.265 3.633 3.960 -0.104 0.000 0.240 23 G C -0.290 174.799 174.900 0.316 0.000 1.346 23 G CA 0.052 45.259 45.100 0.178 0.000 0.887 23 G HN 0.390 nan 8.290 nan 0.000 0.569 24 F N -3.600 116.425 119.950 0.124 0.000 2.741 24 F HA 0.738 5.201 4.527 -0.108 0.000 0.311 24 F C -1.126 174.821 175.800 0.244 0.000 1.149 24 F CA -1.861 56.236 58.000 0.163 0.000 0.930 24 F CB 1.116 40.202 39.000 0.143 0.000 1.312 24 F HN 1.042 nan 8.300 nan 0.000 0.450 25 F N 3.035 123.134 119.950 0.247 0.000 2.444 25 F HA 0.619 5.086 4.527 -0.101 0.000 0.342 25 F C -1.748 174.260 175.800 0.348 0.000 1.121 25 F CA -1.629 56.464 58.000 0.156 0.000 0.997 25 F CB 1.151 40.203 39.000 0.087 0.000 1.130 25 F HN 0.603 nan 8.300 nan 0.000 0.454 26 Y N 5.245 125.391 120.300 -0.258 0.000 2.331 26 Y HA 0.520 5.002 4.550 -0.114 0.000 0.338 26 Y C -0.661 174.838 175.900 -0.668 0.000 0.976 26 Y CA -0.327 57.612 58.100 -0.269 0.000 1.137 26 Y CB 1.204 39.715 38.460 0.084 0.000 1.172 26 Y HN 0.733 nan 8.280 nan 0.000 0.478 27 T N 8.499 122.313 114.554 -1.234 0.000 2.881 27 T HA 0.559 4.847 4.350 -0.104 0.000 0.290 27 T C -2.504 171.709 174.700 -0.812 0.000 1.000 27 T CA -1.415 60.150 62.100 -0.891 0.000 0.978 27 T CB 0.784 69.276 68.868 -0.627 0.000 0.997 27 T HN 0.662 nan 8.240 nan 0.000 0.443 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.944 63.100 -0.259 0.000 0.800 28 P CB 0.000 31.670 31.700 -0.050 0.000 0.726